SpectraFP: a new spectra-based descriptor to aid in cheminformatics, molecular characterization and search algorithm applications-Reference-Cited by-同舟云学术

SpectraFP: a new spectra-based descriptor to aid in cheminformatics, molecular characterization and search algorithm applications

Published:2023 Issue:27 Volume:25 Page:18038-18047
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Dias-Silva Jefferson R.¹^ORCID,Oliveira Vitor M.¹^ORCID,Sanches-Neto Flávio O.¹²^ORCID,Wilhelms Renan Z.¹^ORCID,Queiroz Júnior Luiz H. K.¹^ORCID

Affiliation:

1. Instituto de Química, Universidade Federal de Goiás, Goiânia, Brazil

2. Instituto Federal de Educação, Ciência e Tecnologia de Goiás, Valparaíso de Goiás, Goiania, GO, CEP: 72876-601, Brazil

Abstract

We have developed an algorithm to generate a new spectra-based descriptor, called SpectraFP, in order to digitalize the chemical shifts of 13C NMR spectra, as well as potentially important data from other spectroscopic techniques.

Funder

Fundação de Amparo à Pesquisa do Estado de Goiás

Conselho Nacional de Desenvolvimento Científico e Tecnológico

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D3CP00734K

Reference57 articles.

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